Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces.
Alberto M. dos SantosAmanda Ruslana Santana OliveiraClauber Henrique CostaPeter W. KennyCarlos A. MontanariJaldyr de Jesus G. VarelaJerônimo LameiraPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- quantum mechanics
- free energy
- hiv protease
- coarse grained
- drug resistance
- human immunodeficiency virus
- protein protein interactions
- upper bound
- van der waals
- belief propagation
- quantitative structure activity
- sequence analysis
- drug design
- three dimensional
- posterior distribution
- competitive learning
- fixed point
- particle swarm optimisation
- linear support vector machines
- decision theory
- approximate inference
- energy minimization
- message passing
- amino acids
- parameter estimation
- graphical models
- markov random field